# data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level GIS GIS 'ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENY' non-polymer 34 20 M # data_comp_GIS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge GIS C1 C . 0.000 GIS O1 O . 0.000 GIS OXT O . 0.000 GIS C2 C . 0.000 GIS C3 C . 0.000 GIS C4 C . 0.000 GIS C6 C . 0.000 GIS C7 C . 0.000 GIS C8 C . 0.000 GIS C9 C . 0.000 GIS C10 C . 0.000 GIS O2 O . 0.000 GIS O3 O . 0.000 GIS C11 C . 0.000 GIS C12 C . 0.000 GIS N1 N . 0.000 GIS C5 C . 0.000 GIS N2 N . 0.000 GIS N3 N . 0.000 GIS CL CL . 0.000 GIS HXT H . 0.000 GIS H3 H . 0.000 GIS H6 H . 0.000 GIS H7 H . 0.000 GIS H9 H . 0.000 GIS H111 H . 0.000 GIS H112 H . 0.000 GIS H121 H . 0.000 GIS H122 H . 0.000 GIS H123 H . 0.000 GIS HN1 H . 0.000 GIS HN2 H . 0.000 GIS HN31 H . 0.000 GIS HN32 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type GIS C1 O1 double GIS C1 C2 single GIS C1 OXT single GIS OXT HXT single GIS C2 C3 double GIS C2 C8 single GIS C3 C4 single GIS C3 H3 single GIS C4 C6 double GIS C4 N1 single GIS C6 C7 single GIS C6 H6 single GIS C7 C8 double GIS C7 H7 single GIS C8 C9 single GIS C9 C10 single GIS C9 CL single GIS C9 H9 single GIS C10 O2 double GIS C10 O3 single GIS O3 C11 single GIS C11 C12 single GIS C11 H111 single GIS C11 H112 single GIS C12 H121 single GIS C12 H122 single GIS C12 H123 single GIS N1 C5 single GIS N1 HN1 single GIS C5 N2 double GIS C5 N3 single GIS N2 HN2 single GIS N3 HN31 single GIS N3 HN32 single